SCHEMBL1858014

SCHEMBL1858014

C/C=C/C(=O)Oc1ccccc1CCCCCCCC([N+](=O)[O-])[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
THRA P10827 1/20 0.49
THRB P10828 1/20 0.49
L3MBTL1 Q9Y468 1/20 0.35
ADRB2 P07550 5/20 0.33
ADRB1 P08588 5/20 0.33
PPARA Q07869 2/20 0.33
PPARG P37231 1/20 0.33
POLB P06746 1/20 0.33
RAB9A P51151 1/20 0.33
KDM4E B2RXH2 1/20 0.33
MAPT P10636 1/20 0.33
HPGD P15428 1/20 0.33
HSD17B10 Q99714 1/20 0.33
LTB4R Q15722 1/20 0.32
LTB4R2 Q9NPC1 1/20 0.32

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL11557112 1.00 THRA (0.49) THRATHRBL3MBTL1ADRB2ADRB1
SCHEMBL8522279 0.80 THRA (0.73) THRATHRBPPARAPPARG
SCHEMBL8522277 0.80 THRA (0.73) THRATHRBPPARAPPARG
SCHEMBL5297327 0.80 THRA (0.73) THRATHRBPPARAPPARG
SCHEMBL5297313 0.80 THRA (0.73) THRATHRBPPARAPPARG
SCHEMBL2491191 0.79 THRA (0.71) THRATHRBPPARAPPARG
SCHEMBL11557107 0.78 THRA (0.36) THRATHRBL3MBTL1POLBRAB9A
SCHEMBL1868225 0.76 THRA (0.37) THRATHRBL3MBTL1POLBRAB9A
SCHEMBL1868222 0.76 THRA (0.37) THRATHRBL3MBTL1POLBRAB9A
SCHEMBL27634436 0.75 THRA (0.56) THRATHRBKDM4EMAPTHPGD

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8557866-B2 Isomeric mixtures of dinitro-octylphenyl esters and synergistic fungicidal mixtures therefrom DOW AGROSCIENCES, LLC. (US) 2013-10-15 US disclosed
EP-1830641-B1 ISOMERIC MIXTURES OF DINITRO-OCTYLPHENYL ESTERS AND SYNERGISTIC FUNGICIDAL MIXTURES THEREFROM DOW AGROSCIENCES LLC (US) 2011-05-25 EP disclosed
US-20080255233-A1 Isomeric mixtures of dinitro-octylphenyl esters and synergistic fungicidal mixtures therefrom DOW AGROSCIENCES LLC (US) 2008-10-16 US disclosed
EP-1830641-A1 ISOMERIC MIXTURES OF DINITRO-OCTYLPHENYL ESTERS AND SYNERGISTIC FUNGICIDAL MIXTURES THEREFROM Dow AgroSciences LLC (US) 2007-09-12 EP disclosed
WO-2006044460-A1 ISOMERIC MIXTURES OF DINITRO-OCTYLPHENYL ESTERS AND SYNERGISTIC FUNGICIDAL MIXTURES THEREFROM DOW AGROSCIENCES LLC (US) 2006-04-27 WO disclosed
WO-2005022999-A2 PESTICIDAL COMPOSITIONS CONTAINING DINOCAP AGRICHEM LTD. (IL) 2005-03-17 WO disclosed
US-4138548-A Acaricidal pyridinium salts FISONS LIMITED (GB) 1979-02-06 US disclosed
US-4125617-A Acaricidal pyridinium salts FISONS LIMITED (GB) 1978-11-14 US disclosed
US-4013669-A ESTER-PYRIDINIUM COMPOUNDS AS ACARICIDES FISONS LIMITED (EN) 1977-03-22 US disclosed